Crystallography Open Database

Information card for entry 1567499

Preview

Coordinates	1567499.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2-(4-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2,6-dimethylphenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula	C63.4 H61 N3 O2
Calculated formula	C63.4 H61 N3 O2
Title of publication	Tandem rigidification and π-extension as a key tool for the development of a narrow linewidth yellow hyperfluorescent OLED system
Authors of publication	Bartkowski, Krzysztof; Zimmermann Crocomo, Paola; Kochman, Michał Andrzej; Kumar, Dharmandra; Kubas, Adam; Data, Przemysław; Lindner, Marcin
Journal of publication	Chemical Science
Year of publication	2022
a	11.8808 ± 0.0012 Å
b	10.3821 ± 0.001 Å
c	42.031 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5184.4 ± 0.9 Å³
Cell temperature	130 ± 0.5 K
Ambient diffraction temperature	130 ± 0.5 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1093
Residual factor for significantly intense reflections	0.0977
Weighted residual factors for significantly intense reflections	0.2757
Weighted residual factors for all reflections included in the refinement	0.2877
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
277310 (current)	2022-08-19	cif/ Adding structures of 1567498, 1567499, 1567500 via cif-deposit CGI script.	1567499.cif